Dataset

Tianeptine

This MassBank record with Accession MSBNK-Waters-WA000316 contains the MS mass spectrum of Tianeptine with the InChIkey JICJBGPOMZQUBB-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H25ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26)
SMILES OC(=O)CCCCCCNC(c21)c(c3)c(cc(Cl)c3)S(=O)(=O)N(C)c(cccc2)1
InChI Key JICJBGPOMZQUBB-UHFFFAOYSA-N
Molecular Formula C21H25ClN2O4S
Exact Mass 436.122 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000316
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:45:49.439025
MetadataModified 2024-01-11T22:45:49.587032
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL1289110 ChEMBL
DB09289 DrugBank
TIANEPTINE clinicaltrials
XV6773012I FDA SRS
AKU7QFL9ZT FDA SRS
JNJ-39823277 clinicaltrials
TPI-1062 clinicaltrials
STABLON clinicaltrials
7558 Guide to Pharmacology
190008 ChEBI
J34.292K Nikkaji
0T493YFU8O FDA SRS
TIANEPTINE rxnorm
2650 DrugCentral
DTXSID7048295 EPA CompTox Dashboard
14930306 PubChem: Thomson Pharma
SCHEMBL49293 SureChEMBL
LSM-1626 LINCS
PD009273 ProbesDrugs
66981-73-5 ACToR
27524248 eMolecules
72797-41-2 ACToR
68870 PubChem
594693 eMolecules
CB3217470 ChemicalBook
CB0504881 ChemicalBook
HMDB0042038 Human Metabolome Database
The data in this table is sourced from UniChem at EBI.